MMsINC Database Search


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MMsINC code: MMs00494663

Type: Neutral
Formula: C₁₂H₁₉O₂P

SMILES:

P(=O)(CCc1ccccc1O)(CC)CC

InChI:

InChI=1/C12H19O2P/c1-3-15(14,4-2)10-9-11-7-5-6-8-12(11)13/h5-8,13H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2537 kcal/mol

Physical Properties
Molecular Weight: 226.256 g/mol	logS: -1.2241	SlogP: 2.26737	Reactive groups: 0

Topological Properties
Globularity: 0.0865356	Sterimol/B1: 2.82183	Sterimol/B2: 2.99767	Sterimol/B3: 3.69873
Sterimol/B4: 5.80571	Sterimol/L: 13.8458

Surface and Volume Properties
Accessible surface: 456.04	Positive charged surface: 280.244	Negative charged surface: 175.796	Volume: 235.625
Hydrophobic surface: 347.811	Hydrophilic surface: 108.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.